(1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol

C16H24N2O3S — CID 118793075

IUPAC(1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol
SMILESCc1scnc1CN1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21
InChIInChI=1S/C16H24N2O3S/c1-11-14(17-10-22-11)7-18-6-12-8-21-5-3-16(12,19)13-9-20-4-2-15(13)18/h10,12-13,15,19H,2-9H2,1H3/t12-,13+,15-,16-/m0/s1
InChIKeyRQPCUCUCKPDTIH-XRGAULLZSA-N
MW324.45 g/mol
LogP1.44
Rot. Bonds2

About (1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol

(1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol (PubChem CID 118793075) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is (1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol.

Molecular Properties

Compound Name(1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol
PubChem CID118793075
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name(1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol
SMILESCc1scnc1CN1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21
InChIInChI=1S/C16H24N2O3S/c1-11-14(17-10-22-11)7-18-6-12-8-21-5-3-16(12,19)13-9-20-4-2-15(13)18/h10,12-13,15,19H,2-9H2,1H3/t12-,13+,15-,16-/m0/s1
InChIKeyRQPCUCUCKPDTIH-XRGAULLZSA-N
XLogP1.44
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol?
The IUPAC name of (1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol (CID 118793075) is (1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol.
What is the SMILES notation for (1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol?
The canonical SMILES for (1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol is Cc1scnc1CN1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21.
What is the InChIKey of (1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol?
The InChIKey is RQPCUCUCKPDTIH-XRGAULLZSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-11-14(17-10-22-11)7-18-6-12-8-21-5-3-16(12,19)13-9-20-4-2-15(13)18/h10,12-13,15,19H,2-9H2,1H3/t12-,13+,15-,16-/m0/s1.
What are the key properties of (1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol?
(1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol has a molecular weight of 324.45 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,10S)-8-[(5-methyl-1,3-thiazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol is sourced from PubChem (CID 118793075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).